1XCQ

Complex HCV core-Fab 19D9D6-Protein L mutant (D55A,L57H,Y64W) in space group P21


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.52939% MPEG 5K, sodium acetate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6953.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.603α = 90
b = 230.522β = 91.67
c = 123.645γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
13.5119.52399.40.1733.53039330393
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3.521.622885728857153599.390.19520.19520.19160.2638RANDOM54.342
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
r_mcangle_it22.736
r_mcbond_it15.18
r_scangle_it13.958
r_scbond_it8.956
r_dihedral_angle_1_deg7.01
r_angle_refined_deg4.128
r_angle_other_deg2.46
r_symmetry_vdw_other0.396
r_symmetry_vdw_refined0.361
r_nbd_refined0.355
RMS Deviations
KeyRefinement Restraint Deviation
r_mcangle_it22.736
r_mcbond_it15.18
r_scangle_it13.958
r_scbond_it8.956
r_dihedral_angle_1_deg7.01
r_angle_refined_deg4.128
r_angle_other_deg2.46
r_symmetry_vdw_other0.396
r_symmetry_vdw_refined0.361
r_nbd_refined0.355
r_nbd_other0.354
r_symmetry_hbond_refined0.335
r_xyhbond_nbd_refined0.302
r_chiral_restr0.277
r_nbtor_other0.15
r_bond_refined_d0.081
r_gen_planes_refined0.019
r_gen_planes_other0.016
r_bond_other_d0.01
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms16281
Nucleic Acid Atoms
Solvent Atoms186
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement